Chemical Components in the PDB

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9KO : Summary

Code

9KO

One-letter code

X

Molecule name

N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{3-[7-{[6-(4-acetylpiperazin-1-yl)pyridin-3-yl]amino}-1-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-3(2H)-yl]-4-methylphenyl}-3-(trifluoromethyl)benzamide
OpenEye OEToolkits 2.0.6 ~{N}-[3-[7-[[6-(4-ethanoylpiperazin-1-yl)pyridin-3-yl]amino]-1-methyl-2-oxidanylidene-4~{H}-pyrimido[4,5-d]pyrimidin-3-yl]-4-methyl-phenyl]-3-(trifluoromethyl)benzamide

Formula

C33 H32 F3 N9 O3

Formal charge

0

Molecular weight

659.661 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c6cc(C(F)(F)F)cc(C(=O)Nc1ccc(c(c1)N5C(N(C)c4nc(Nc2cnc(cc2)N3CCN(C(C)=O)CC3)ncc4C5)=O)C)c6
SMILES CACTVS 3.385 CN1C(=O)N(Cc2cnc(Nc3ccc(nc3)N4CCN(CC4)C(C)=O)nc12)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1N2Cc3cnc(nc3N(C2=O)C)Nc4ccc(nc4)N5CCN(CC5)C(=O)C)NC(=O)c6cccc(c6)C(F)(F)F
Canonical SMILES CACTVS 3.385 CN1C(=O)N(Cc2cnc(Nc3ccc(nc3)N4CCN(CC4)C(C)=O)nc12)c5cc(NC(=O)c6cccc(c6)C(F)(F)F)ccc5C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc(cc1N2Cc3cnc(nc3N(C2=O)C)Nc4ccc(nc4)N5CCN(CC5)C(=O)C)NC(=O)c6cccc(c6)C(F)(F)F

IUPAC InChI

InChI=1S/C33H32F3N9O3/c1-20-7-8-25(39-30(47)22-5-4-6-24(15-22)33(34,35)36)16-27(20)45-19-23-17-38-31(41-29(23)42(3)32(45)48)40-26-9-10-28(37-18-26)44-13-11-43(12-14-44)21(2)46/h4-10,15-18H,11-14,19H2,1-3H3,(H,39,47)(H,38,40,41)

IUPAC InChI key

FCMNXGJPIJFWQV-UHFFFAOYSA-N
9KO

wwPDB Information

Atom count

80 (48 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-21

Last modified at

2018-09-21

Status

Released

Obsoleted

Not Assigned